Basic information
- Standard SMILES
CCCC(CCC)(CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O- InChIKey
PDDZFEWPTAIYGL-UHFFFAOYSA-N- Molecular formula
- C26H27N3O5
- Average molar mass
- 461.5 g/mol
Names & identifiers
- Preferred name
- 2-{[(1-Cyano-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl)-amino]-methyl}-2-propyl-pentanoic acid
- IUPAC
- 2-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]-2-propylpentanoic acid
Names & synonyms
CHEMBL3919071SCHEMBL15268575PDDZFEWPTAIYGL-UHFFFAOYSA-NBDBM240923US9409892, 182-{[(1-Cyano-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl)-amino]-methyl}-2-propyl-pentanoic acid
Database identifiers
- PubChem CID
- 89812928
- ChEMBL
CHEMBL3919071
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 738
Related reactions
1 records
Compound notes
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